USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 SER OG : rot 64:sc= 0.0117 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.241 0.388 -3.509 1.00 41.33 N ATOM 72 CA LEU A 7 -15.900 -0.138 -3.702 1.00 74.04 C ATOM 73 C LEU A 7 -14.878 0.895 -3.223 1.00 2.13 C ATOM 74 O LEU A 7 -13.674 0.649 -3.270 1.00 74.11 O ATOM 75 CB LEU A 7 -15.700 -0.574 -5.155 1.00 34.13 C ATOM 76 CG LEU A 7 -14.896 0.383 -6.038 1.00 62.14 C ATOM 77 CD1 LEU A 7 -14.845 -0.117 -7.482 1.00 1.43 C ATOM 78 CD2 LEU A 7 -15.446 1.808 -5.943 1.00 24.54 C ATOM 0 HA LEU A 7 -15.752 -1.035 -3.101 1.00 74.04 H new ATOM 0 HB2 LEU A 7 -15.202 -1.544 -5.157 1.00 34.13 H new ATOM 0 HB3 LEU A 7 -16.681 -0.718 -5.609 1.00 34.13 H new ATOM 0 HG LEU A 7 -13.870 0.409 -5.670 1.00 62.14 H new ATOM 0 HD11 LEU A 7 -14.268 0.581 -8.089 1.00 1.43 H new ATOM 0 HD12 LEU A 7 -14.373 -1.099 -7.511 1.00 1.43 H new ATOM 0 HD13 LEU A 7 -15.858 -0.190 -7.878 1.00 1.43 H new ATOM 0 HD21 LEU A 7 -14.857 2.468 -6.580 1.00 24.54 H new ATOM 0 HD22 LEU A 7 -16.485 1.819 -6.271 1.00 24.54 H new ATOM 0 HD23 LEU A 7 -15.388 2.152 -4.911 1.00 24.54 H new ATOM 90 N LEU A 8 -15.395 2.029 -2.773 1.00 32.51 N ATOM 91 CA LEU A 8 -14.543 3.099 -2.286 1.00 12.51 C ATOM 92 C LEU A 8 -13.704 2.584 -1.114 1.00 25.21 C ATOM 93 O LEU A 8 -12.476 2.635 -1.156 1.00 44.51 O ATOM 94 CB LEU A 8 -15.377 4.336 -1.949 1.00 53.51 C ATOM 95 CG LEU A 8 -14.951 5.639 -2.631 1.00 73.13 C ATOM 96 CD1 LEU A 8 -15.144 5.553 -4.145 1.00 1.13 C ATOM 97 CD2 LEU A 8 -15.682 6.839 -2.026 1.00 71.31 C ATOM 0 H LEU A 8 -16.394 2.230 -2.736 1.00 32.51 H new ATOM 0 HA LEU A 8 -13.846 3.415 -3.062 1.00 12.51 H new ATOM 0 HB2 LEU A 8 -16.415 4.133 -2.214 1.00 53.51 H new ATOM 0 HB3 LEU A 8 -15.347 4.487 -0.870 1.00 53.51 H new ATOM 0 HG LEU A 8 -13.886 5.787 -2.451 1.00 73.13 H new ATOM 0 HD11 LEU A 8 -14.834 6.491 -4.605 1.00 1.13 H new ATOM 0 HD12 LEU A 8 -14.541 4.737 -4.543 1.00 1.13 H new ATOM 0 HD13 LEU A 8 -16.195 5.369 -4.368 1.00 1.13 H new ATOM 0 HD21 LEU A 8 -15.361 7.752 -2.528 1.00 71.31 H new ATOM 0 HD22 LEU A 8 -16.757 6.713 -2.155 1.00 71.31 H new ATOM 0 HD23 LEU A 8 -15.449 6.909 -0.963 1.00 71.31 H new ATOM 109 N GLY A 9 -14.401 2.100 -0.097 1.00 71.33 N ATOM 110 CA GLY A 9 -13.736 1.577 1.084 1.00 11.04 C ATOM 111 C GLY A 9 -12.786 0.435 0.718 1.00 12.43 C ATOM 112 O GLY A 9 -11.680 0.348 1.249 1.00 72.04 O ATOM 0 H GLY A 9 -15.420 2.059 -0.066 1.00 71.33 H new ATOM 0 HA2 GLY A 9 -13.179 2.375 1.575 1.00 11.04 H new ATOM 0 HA3 GLY A 9 -14.480 1.222 1.797 1.00 11.04 H new ATOM 116 N PHE A 10 -13.250 -0.411 -0.189 1.00 34.44 N ATOM 117 CA PHE A 10 -12.455 -1.544 -0.633 1.00 51.22 C ATOM 118 C PHE A 10 -11.096 -1.084 -1.167 1.00 64.44 C ATOM 119 O PHE A 10 -10.055 -1.514 -0.675 1.00 73.23 O ATOM 120 CB PHE A 10 -13.232 -2.220 -1.765 1.00 63.43 C ATOM 121 CG PHE A 10 -12.512 -3.418 -2.385 1.00 35.42 C ATOM 122 CD1 PHE A 10 -12.559 -3.619 -3.730 1.00 74.41 C ATOM 123 CD2 PHE A 10 -11.824 -4.283 -1.592 1.00 33.20 C ATOM 124 CE1 PHE A 10 -11.890 -4.732 -4.305 1.00 23.10 C ATOM 125 CE2 PHE A 10 -11.154 -5.396 -2.167 1.00 3.11 C ATOM 126 CZ PHE A 10 -11.202 -5.597 -3.512 1.00 44.12 C ATOM 0 H PHE A 10 -14.167 -0.335 -0.629 1.00 34.44 H new ATOM 0 HA PHE A 10 -12.277 -2.223 0.201 1.00 51.22 H new ATOM 0 HB2 PHE A 10 -14.199 -2.548 -1.383 1.00 63.43 H new ATOM 0 HB3 PHE A 10 -13.430 -1.485 -2.545 1.00 63.43 H new ATOM 0 HD1 PHE A 10 -13.105 -2.932 -4.360 1.00 74.41 H new ATOM 0 HD2 PHE A 10 -11.787 -4.124 -0.524 1.00 33.20 H new ATOM 0 HE1 PHE A 10 -11.928 -4.892 -5.372 1.00 23.10 H new ATOM 0 HE2 PHE A 10 -10.607 -6.082 -1.537 1.00 3.11 H new ATOM 0 HZ PHE A 10 -10.694 -6.443 -3.950 1.00 44.12 H new ATOM 136 N LEU A 11 -11.153 -0.217 -2.166 1.00 4.45 N ATOM 137 CA LEU A 11 -9.940 0.306 -2.773 1.00 41.02 C ATOM 138 C LEU A 11 -9.109 1.022 -1.706 1.00 71.34 C ATOM 139 O LEU A 11 -7.901 0.814 -1.612 1.00 50.13 O ATOM 140 CB LEU A 11 -10.279 1.183 -3.979 1.00 12.31 C ATOM 141 CG LEU A 11 -10.431 0.455 -5.317 1.00 62.05 C ATOM 142 CD1 LEU A 11 -9.105 0.427 -6.079 1.00 62.13 C ATOM 143 CD2 LEU A 11 -11.006 -0.948 -5.114 1.00 11.04 C ATOM 0 H LEU A 11 -12.020 0.137 -2.571 1.00 4.45 H new ATOM 0 HA LEU A 11 -9.328 -0.507 -3.162 1.00 41.02 H new ATOM 0 HB2 LEU A 11 -11.208 1.712 -3.768 1.00 12.31 H new ATOM 0 HB3 LEU A 11 -9.499 1.937 -4.085 1.00 12.31 H new ATOM 0 HG LEU A 11 -11.142 1.009 -5.930 1.00 62.05 H new ATOM 0 HD11 LEU A 11 -9.240 -0.096 -7.026 1.00 62.13 H new ATOM 0 HD12 LEU A 11 -8.775 1.448 -6.272 1.00 62.13 H new ATOM 0 HD13 LEU A 11 -8.354 -0.091 -5.483 1.00 62.13 H new ATOM 0 HD21 LEU A 11 -11.104 -1.444 -6.080 1.00 11.04 H new ATOM 0 HD22 LEU A 11 -10.338 -1.526 -4.475 1.00 11.04 H new ATOM 0 HD23 LEU A 11 -11.986 -0.875 -4.642 1.00 11.04 H new ATOM 155 N ALA A 12 -9.792 1.851 -0.928 1.00 52.21 N ATOM 156 CA ALA A 12 -9.131 2.599 0.129 1.00 24.01 C ATOM 157 C ALA A 12 -8.299 1.640 0.983 1.00 44.31 C ATOM 158 O ALA A 12 -7.243 2.015 1.491 1.00 32.33 O ATOM 159 CB ALA A 12 -10.178 3.352 0.950 1.00 63.45 C ATOM 0 H ALA A 12 -10.795 2.021 -1.009 1.00 52.21 H new ATOM 0 HA ALA A 12 -8.451 3.340 -0.291 1.00 24.01 H new ATOM 0 HB1 ALA A 12 -9.684 3.913 1.743 1.00 63.45 H new ATOM 0 HB2 ALA A 12 -10.722 4.040 0.303 1.00 63.45 H new ATOM 0 HB3 ALA A 12 -10.876 2.640 1.390 1.00 63.45 H new ATOM 165 N ALA A 13 -8.806 0.423 1.114 1.00 1.12 N ATOM 166 CA ALA A 13 -8.122 -0.591 1.898 1.00 11.14 C ATOM 167 C ALA A 13 -6.854 -1.029 1.161 1.00 53.12 C ATOM 168 O ALA A 13 -5.799 -1.186 1.775 1.00 4.03 O ATOM 169 CB ALA A 13 -9.074 -1.759 2.164 1.00 4.24 C ATOM 0 H ALA A 13 -9.682 0.116 0.691 1.00 1.12 H new ATOM 0 HA ALA A 13 -7.820 -0.190 2.865 1.00 11.14 H new ATOM 0 HB1 ALA A 13 -8.561 -2.520 2.752 1.00 4.24 H new ATOM 0 HB2 ALA A 13 -9.944 -1.401 2.714 1.00 4.24 H new ATOM 0 HB3 ALA A 13 -9.396 -2.189 1.216 1.00 4.24 H new ATOM 175 N GLY A 14 -6.998 -1.215 -0.142 1.00 24.44 N ATOM 176 CA GLY A 14 -5.879 -1.632 -0.968 1.00 15.24 C ATOM 177 C GLY A 14 -4.801 -0.548 -1.018 1.00 44.43 C ATOM 178 O GLY A 14 -3.613 -0.851 -1.116 1.00 1.45 O ATOM 0 H GLY A 14 -7.875 -1.084 -0.647 1.00 24.44 H new ATOM 0 HA2 GLY A 14 -5.454 -2.554 -0.572 1.00 15.24 H new ATOM 0 HA3 GLY A 14 -6.228 -1.849 -1.977 1.00 15.24 H new ATOM 182 N SER A 15 -5.254 0.696 -0.949 1.00 33.30 N ATOM 183 CA SER A 15 -4.343 1.828 -0.985 1.00 64.52 C ATOM 184 C SER A 15 -3.320 1.712 0.146 1.00 10.41 C ATOM 185 O SER A 15 -2.265 2.343 0.100 1.00 42.42 O ATOM 186 CB SER A 15 -5.105 3.151 -0.879 1.00 41.10 C ATOM 187 OG SER A 15 -5.914 3.394 -2.026 1.00 44.43 O ATOM 0 H SER A 15 -6.240 0.945 -0.868 1.00 33.30 H new ATOM 0 HA SER A 15 -3.820 1.817 -1.941 1.00 64.52 H new ATOM 0 HB2 SER A 15 -5.733 3.137 0.012 1.00 41.10 H new ATOM 0 HB3 SER A 15 -4.395 3.969 -0.756 1.00 41.10 H new ATOM 0 HG SER A 15 -6.604 2.701 -2.092 1.00 44.43 H new ATOM 193 N LYS A 16 -3.667 0.903 1.136 1.00 22.12 N ATOM 194 CA LYS A 16 -2.792 0.697 2.276 1.00 33.45 C ATOM 195 C LYS A 16 -1.503 0.019 1.809 1.00 33.05 C ATOM 196 O LYS A 16 -0.420 0.327 2.304 1.00 12.11 O ATOM 197 CB LYS A 16 -3.523 -0.069 3.382 1.00 63.13 C ATOM 198 CG LYS A 16 -4.760 0.699 3.854 1.00 5.32 C ATOM 199 CD LYS A 16 -4.363 1.989 4.575 1.00 3.02 C ATOM 200 CE LYS A 16 -3.504 1.687 5.804 1.00 15.55 C ATOM 201 NZ LYS A 16 -3.765 2.675 6.874 1.00 62.31 N ATOM 0 H LYS A 16 -4.543 0.382 1.172 1.00 22.12 H new ATOM 0 HA LYS A 16 -2.509 1.653 2.715 1.00 33.45 H new ATOM 0 HB2 LYS A 16 -3.819 -1.052 3.015 1.00 63.13 H new ATOM 0 HB3 LYS A 16 -2.849 -0.233 4.223 1.00 63.13 H new ATOM 0 HG2 LYS A 16 -5.393 0.936 2.999 1.00 5.32 H new ATOM 0 HG3 LYS A 16 -5.349 0.071 4.522 1.00 5.32 H new ATOM 0 HD2 LYS A 16 -3.813 2.637 3.893 1.00 3.02 H new ATOM 0 HD3 LYS A 16 -5.259 2.532 4.877 1.00 3.02 H new ATOM 0 HE2 LYS A 16 -3.720 0.682 6.168 1.00 15.55 H new ATOM 0 HE3 LYS A 16 -2.449 1.707 5.531 1.00 15.55 H new ATOM 0 HZ1 LYS A 16 -3.174 2.455 7.701 1.00 62.31 H new ATOM 0 HZ2 LYS A 16 -3.537 3.629 6.529 1.00 62.31 H new ATOM 0 HZ3 LYS A 16 -4.768 2.636 7.145 1.00 62.31 H new